sodium 4-bromobenzoate | 2532-15-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: sodium 4-bromobenzoate
• 英文别名: 4-bromobenzoic acid sodium salt；sodium p-bromobenzoate；4-bromo-benzoic acid ; sodium salt；4-Brom-benzoesaeure; Natriumsalz；sodium;4-bromobenzoate
• CAS: 2532-15-2
• 化学式: C₇H₄BrO₂*Na
• 分子量: 223.001
• InChiKey: QPNJAGBCLTWDDS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.18
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  sodium 4-bromobenzoate 以 甲醇 、 水 为溶剂， 生成 oxovanadium(IV)(4-bromobenzoate)2
  参考文献：
  名称：

  Patel, K. S.; Odunola, O. A., Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1990, vol. 20, p. 681 - 692

  摘要：

  DOI：
• 作为产物：
  描述：

  对溴苯甲醛 在 ruthenium trichloride sodium hydroxide 、 sodium periodate 作用下， 以 水 为溶剂， 生成 sodium 4-bromobenzoate
  参考文献：
  名称：

  Radhakrishnamurti, P. S.; Misra, P. C., Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1980, vol. 19, # 5, p. 427 - 430

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-溴苯甲酰氯 在 sodium 4-bromobenzoate 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 14.0h， 生成 4'-bromo-7-methoxy-3-methylflavone
  参考文献：
  名称：

  Lead Optimization Providing a Series of Flavone Derivatives as Potent Nonsteroidal Inhibitors of the Cytochrome P450 Aromatase Enzyme

  摘要：

  Following our SAR studies on aromatase inhibitors, new compounds were designed by appropriately modifying the structure of flavone 1 using our previously reported CoMFA model. While the introduction of substituents on the 2-phenyl ring alone did not cause improvement in potency, these modifications and the removal of the 7-methoxy group led to compounds showing inhibitory activity in the nanomolar range, comparable to the marketed drug fadrozole.

  DOI：

  10.1021/jm060186y

文献信息

• Bis(substituted benzoato) complexes of bis(η-cyclopentadienyl)titanium(IV). Synthesis and mass-, 1H-, 13C-NMR and IR-spectra
  作者：Y. Dang、H.J. Geise、R. Dommisse、E. Esmans、H.O. Desseyn

  DOI：10.1016/0022-328x(90)80063-6

  日期：1990.1

  The syntheses of 32 complexes of the type (η-C5H5)2Ti(OOCC6H4X)2 are reported together with their mass, 1H NMR, 13C NMR, mid- and far-IR spectra. The data are consistent with a model in which the TiOOC bond strength (weaker than that of TiCp and TiHal) is stabilized by electron-withdrawing substituents X on the phenyl rings. The electronic influence of X also extends into the cyclopentadienyl rings

  的类型的32种复合物的合成（η-C 5 H ^ 5）2的Ti（OOCC 6 H ^ 4 X）2与它们的质量，一起报告1 H NMR，13 C NMR，中期和远红外光谱。该数据与通过苯环上的吸电子取代基X稳定了TiOOC键强度（比TiCp和TiHal的强度弱）的模型一致。X的电子影响也延伸到环戊二烯基环中。
• <i>N</i>-Isocyanimino-Triphenylphosphorane (Ph₃Pnnc) as an Efficient Reagent for the Preparation of Fully Substituted 1,3,4-Oxadiazoles via Intramolecular <i>Aza</i>-Wittig Reaction in Water
  作者：Ali Jafari、Ali Ramazani、Pegah Azimzadeh Asiabi、Fariba Sadri、Sang Woo Joo

  DOI：10.1080/10426507.2015.1054486

  日期：2015.12.2

  GRAPHICAL ABSTRACT Abstract An efficient green protocol for the synthesis of 1,3,4-oxadiazoles derivatives via a one-pot three-component reaction of aromatic carboxylic acids, N-isocyanimino-triphenylphosphorane and ester derivatives of 2-oxopropyl alcohol (2-oxopropyl benzoate, 2-oxopropyl-4-bromobenzoate and 2-oxopropyl acetate) in water at room temperature have been developed. The present methodology

  图形摘要 摘要 通过芳族羧酸、N-异氰亚氨基-三苯基正膦和 2-氧代丙醇（2-氧代丙基）的酯衍生物的一锅三组分反应合成 1,3,4-恶二唑衍生物的有效绿色方案。苯甲酸酯、2-氧代丙基-4-溴苯甲酸酯和乙酸2-氧代丙基酯）在室温下的水中。本方法提供了几个优点，例如程序简单、产率高、环境友好以及不存在任何挥发性和危险的有机溶剂。
• The Reaction of N-Isocyaniminotriphenylphosphorane with Ester Derivatives of 2-Oxopropyl Alcohol (2-Oxopropyl 4-Bromobenzoate, 2-Oxopropyl Benzoate, and 2-Oxopropyl Acetate) in the Presence of Aromatic Carboxylic Acids: A One-Pot Efficient Three-Component
  作者：Ali Ramazani、Yavar Ahmadi、Zahra Karimi、Aram Rezaei

  DOI：10.1002/jhet.1012

  日期：2012.11

  Reactions of N‐isocyaniminotriphenylphosphorane with ester derivatives of 2‐oxopropyl alcohol (2‐oxopropyl 4‐bromobenzoate, 2‐oxopropyl benzoate, and 2‐oxopropyl acetate) in the presence of aromatic carboxylic acids proceed smoothly at room temperature and in neutral conditions to afford sterically congested 1,3,4‐oxadiazole derivatives in high yields. The reaction proceeds smoothly and cleanly under

  在芳族羧酸存在下，N-异氰亚氨基三苯基膦烷与2-氧代丙醇的酯衍生物（2-氧代丙基4-溴苯甲酸酯，2-氧代丙基苯甲酸酯和乙酸2-氧代丙酯）的反应在室温和中性条件下平稳进行，得到在空间上拥挤的1,3,4-恶二唑衍生物，产量高。反应在温和条件下平稳，干净地进行，未观察到副反应。
• Post-synthetic modification of divalent nickel acetate cubanes with carboxylates
  作者：Jana Korzekwa、Andreas Scheurer、Frank W. Heinemann、Wolfgang Kroener、Klaus Gieb、Paul Müller、Karsten Meyer

  DOI：10.1080/00958972.2016.1274400

  日期：2017.2.16

  Abstract Starting from nickel(II) cubane [NiII4(HL)4(OAc)4] (2a), five different tetranuclear cubic complexes [NiII4(HL)4(O2CR)4] (3) were generated simply by applying a post-synthetic cubane modification strategy via a complete acetate-to-carboxylate co-ligand exchange. This was achieved by stirring the parent complex 2a with a large excess of the corresponding sodium carboxylate salt 4 for three days in

  摘要 从镍 (II) 立方烷 [NiII4(HL)4(OAc)4] (2a) 开始，通过应用后处理简单地生成了五种不同的四核立方络合物 [NiII4(HL)4(O2CR)4] (3)。通过完整的乙酸盐到羧酸盐共配体交换合成立方烷改性策略。这是通过将母体复合物2a与大量过量的相应羧酸钠盐4在THF中搅拌三天来实现的。NiIII 立方烷 3a·2 Et2O 和 3b·0.5 CH2Cl2·0.5 Et2O 的单晶 X 射线结构分析明确表明，两者在 [Ni4(μ3-O4]4+ 核) 方面是同构的，并在三斜空间群中结晶P-1在晶胞中有两个分子。在固态下，3a的立方中心，b 键长和键角仅略有不同，这主要是由于羧酸盐共配体中的取代基不同以及晶胞中的堆积。晶体堆积中 3a、b 的取向和超分子聚集体的形成受 π-π 相互作用以及分子内和分子间 O-H⋯O 氢键的控制。变温磁化率测量表明，3a-c 显示了亚
• A General and Efficient Suzuki-Miyaura Cross-Coupling Protocol Using Weak Base and No Water: The Essential Role of Acetate
  作者：Bing Wang、Hui-Xia Sun、Zhi-Hua Sun

  DOI：10.1002/ejoc.200900538

  日期：2009.8

  base, CsOAc, promotes Suzuki–Miyaura cross-coupling and related Pd-catalyzed reactions under anhydrous conditions as effectively as stronger bases. Aryl triflates exhibit unusual reaction rates, which are comparable to that of bromoarenes. A neglected six-membered transition-state model was proposed to give alternative insight into the key process of transmetalation.(© Wiley-VCH Verlag GmbH & Co. KGaA

  弱碱 CsOAc 在无水条件下与强碱一样有效地促进 Suzuki-Miyaura 交叉偶联和相关的 Pd 催化反应。芳基三氟甲磺酸酯表现出不寻常的反应速率，可与溴芳烃相媲美。提出了一种被忽略的六元过渡态模型，以提供对金属转移关键过程的替代见解。（© Wiley-VCH Verlag GmbH & Co. KGaA，69451 Weinheim，德国，2009）